5-(4-fluorophenyl)imidazolidine-2,4-dione

• ChemBase ID: 116838
• Molecular Formular: C9H7FN2O2
• Molecular Mass: 194.1624832
• Monoisotopic Mass: 194.04915569
• SMILES: N1C(=O)C(NC1=O)c1ccc(cc1)F
• Canonical SMILES: O=C1NC(=O)NC1c1ccc(cc1)F
• InChI: InChI=1S/C9H7FN2O2/c10-6-3-1-5(2-4-6)7-8(13)12-9(14)11-7/h1-4,7H,(H2,11,12,13,14)
• InChIKey: JVJWBNDTVJFUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(4-fluorophenyl)imidazolidine-2,4-dione
• Synonyms: 5-(4-fluorophenyl)imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD03968143
• PubChem SID: 162102210
• PubChem CID: 265439

CALCULATED PROPERTIES

• Acid pKa: 9.263361
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.62883687
• LogD (pH = 7.4): 0.62307036
• Log P: 0.6289109
• Molar Refractivity: 45.6204 cm^3
• Polarizability: 17.329708 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.748

Product Information

• Purity: 95+%